hexyl 4-hydroxybenzoate

• ChemBase ID: 84790
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: O=C(c1ccc(cc1)O)OCCCCCC
• Canonical SMILES: CCCCCCOC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C13H18O3/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11/h6-9,14H,2-5,10H2,1H3
• InChIKey: ULULAZKOCFNOIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl 4-hydroxybenzoate
• IUPAC Traditional name: hexyl P-hydroxybenzoate
• Synonyms: hexyl 4-hydroxybenzoate

Database IDs

• MDL Number: MFCD00016480
• PubChem SID: 162071906
• PubChem CID: 14127

CALCULATED PROPERTIES

• Acid pKa: 8.500022
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8857627
• LogD (pH = 7.4): 3.8532348
• Log P: 3.8861938
• Molar Refractivity: 63.1398 cm^3
• Polarizability: 24.556637 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true